4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide

C35H36N2O3 — CID 58707663

IUPAC4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C35H36N2O3/c38-34(36-23-22-25-16-18-28(19-17-25)40-27-11-2-1-3-12-27)31-20-21-32(30-14-6-5-13-29(30)31)35(39)37-24-8-10-26-9-4-7-15-33(26)37/h1-3,5-6,11-14,16-21,26,33H,4,7-10,15,22-24H2,(H,36,38)/t26-,33-/m0/s1
InChIKeyHDSOEWIMSKUZDX-UBOZLPQGSA-N
MW532.68 g/mol
LogP7.40
Rot. Bonds7

About 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide

4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide (PubChem CID 58707663) has the molecular formula C35H36N2O3 and a molecular weight of 532.68 g/mol. Its IUPAC name is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
PubChem CID58707663
Molecular FormulaC35H36N2O3
Molecular Weight532.68 g/mol
Exact Mass532.27
IUPAC Name4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide
SMILESO=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12
InChIInChI=1S/C35H36N2O3/c38-34(36-23-22-25-16-18-28(19-17-25)40-27-11-2-1-3-12-27)31-20-21-32(30-14-6-5-13-29(30)31)35(39)37-24-8-10-26-9-4-7-15-33(26)37/h1-3,5-6,11-14,16-21,26,33H,4,7-10,15,22-24H2,(H,36,38)/t26-,33-/m0/s1
InChIKeyHDSOEWIMSKUZDX-UBOZLPQGSA-N
XLogP7.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide?
The IUPAC name of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide (CID 58707663) is 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide.
What is the SMILES notation for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide?
The canonical SMILES for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide is O=C(NCCc1ccc(Oc2ccccc2)cc1)c1ccc(C(=O)N2CCC[C@@H]3CCCC[C@@H]32)c2ccccc12.
What is the InChIKey of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide?
The InChIKey is HDSOEWIMSKUZDX-UBOZLPQGSA-N. The full InChI is InChI=1S/C35H36N2O3/c38-34(36-23-22-25-16-18-28(19-17-25)40-27-11-2-1-3-12-27)31-20-21-32(30-14-6-5-13-29(30)31)35(39)37-24-8-10-26-9-4-7-15-33(26)37/h1-3,5-6,11-14,16-21,26,33H,4,7-10,15,22-24H2,(H,36,38)/t26-,33-/m0/s1.
What are the key properties of 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide?
4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide has a molecular weight of 532.68 g/mol, XLogP of 7.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-N-[2-(4-phenoxyphenyl)ethyl]naphthalene-1-carboxamide is sourced from PubChem (CID 58707663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).